Chlorine in PDB 2wtv: Aurora-A Inhibitor Structure

All present enzymatic activity of Aurora-A Inhibitor Structure:
2.7.11.1;

The structure of Aurora-A Inhibitor Structure, PDB code: 2wtv was solved by M.Kosmopoulou, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.78 / 2.40
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	118.707, 118.707, 135.890, 90.00, 90.00, 120.00
R / Rfree (%)	16.4 / 21.1

The structure of Aurora-A Inhibitor Structure also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Chlorine atom in the Aurora-A Inhibitor Structure (pdb code 2wtv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Aurora-A Inhibitor Structure, PDB code: 2wtv:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aurora-A Inhibitor Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1390 b:26.5 occ:1.00 CL1 A:ZZL1390 0.0 26.5 1.0 C26 A:ZZL1390 1.8 23.4 1.0 C25 A:ZZL1390 2.7 18.6 1.0 C28 A:ZZL1390 2.8 15.4 1.0 C A:GLY140 3.6 24.2 1.0 CG2 A:VAL147 3.8 20.8 1.0 O A:GLY140 3.8 25.8 1.0 O A:LYS141 3.8 31.2 1.0 CH3 A:ACT1392 3.9 43.4 1.0 CA A:GLY140 3.9 14.3 1.0 C A:LYS141 3.9 19.1 1.0 N A:LYS141 3.9 22.3 1.0 CG1 A:VAL279 3.9 49.2 1.0 C24 A:ZZL1390 4.0 15.5 1.0 C29 A:ZZL1390 4.1 14.9 1.0 N A:GLY142 4.1 23.5 1.0 CG2 A:VAL279 4.2 27.9 1.0 CB A:VAL147 4.4 21.6 1.0 CA A:LYS141 4.4 22.4 1.0 N A:GLY140 4.5 23.7 1.0 C30 A:ZZL1390 4.6 18.2 1.0 CA A:GLY142 4.6 16.6 1.0 CB A:VAL279 4.7 40.1 1.0 C A:ACT1392 4.7 56.9 1.0 O A:ACT1392 4.8 52.2 1.0

Chlorine binding site 2 out of 4 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aurora-A Inhibitor Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1390 b:30.9 occ:1.00 CL1 B:ZZL1390 0.0 30.9 1.0 C26 B:ZZL1390 1.8 26.0 1.0 C25 B:ZZL1390 2.8 19.6 1.0 C28 B:ZZL1390 2.8 17.9 1.0 O B:LYS141 3.5 27.6 1.0 C B:LYS141 3.7 24.1 1.0 CH3 B:ACT1393 3.7 34.1 1.0 CG2 B:VAL279 3.7 22.6 1.0 C B:GLY140 3.7 21.7 1.0 O B:HOH2009 3.8 40.4 1.0 O B:GLY140 3.9 31.6 1.0 N B:LYS141 3.9 24.0 1.0 N B:GLY142 3.9 24.0 1.0 C24 B:ZZL1390 4.1 24.4 1.0 CA B:GLY140 4.1 22.0 1.0 C29 B:ZZL1390 4.1 23.0 1.0 CG2 B:VAL147 4.1 19.3 1.0 C B:ACT1393 4.2 77.0 1.0 CA B:GLY142 4.3 23.3 1.0 CA B:LYS141 4.3 28.8 1.0 OXT B:ACT1393 4.4 72.8 1.0 C30 B:ZZL1390 4.6 23.4 1.0 O B:HOH2020 4.7 21.6 1.0 CB B:VAL147 4.7 19.8 1.0 N B:GLY140 4.8 27.7 1.0 O B:ACT1393 4.9 65.9 1.0 CB B:VAL279 4.9 31.1 1.0 CG1 B:VAL279 4.9 36.3 1.0 O B:HOH2008 4.9 41.0 1.0 NZ B:LYS162 4.9 25.5 1.0

Chlorine binding site 3 out of 4 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aurora-A Inhibitor Structure within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1392 b:26.6 occ:1.00 CL1 C:ZZL1392 0.0 26.6 1.0 C26 C:ZZL1392 1.8 20.1 1.0 C25 C:ZZL1392 2.8 21.8 1.0 C28 C:ZZL1392 2.8 14.5 1.0 O C:LYS141 3.5 28.9 1.0 C C:LYS141 3.6 22.8 1.0 C C:GLY140 3.7 20.2 1.0 CG1 C:VAL279 3.8 22.5 1.0 OXT C:ACT1394 3.9 46.3 1.0 N C:LYS141 3.9 23.2 1.0 C C:ACT1394 3.9 61.8 1.0 N C:GLY142 3.9 26.0 1.0 O C:GLY140 4.0 22.4 1.0 O C:HOH2011 4.0 38.9 1.0 CH3 C:ACT1394 4.0 41.0 1.0 C24 C:ZZL1392 4.0 22.0 1.0 C29 C:ZZL1392 4.1 22.0 1.0 CA C:GLY140 4.1 18.2 1.0 CG2 C:VAL147 4.2 18.2 1.0 CA C:LYS141 4.3 32.6 1.0 CA C:GLY142 4.3 28.5 1.0 O C:ACT1394 4.3 70.5 1.0 C30 C:ZZL1392 4.6 24.5 1.0 CB C:VAL279 4.7 28.4 1.0 CB C:VAL147 4.8 15.5 1.0 O C:HOH2017 4.8 24.7 1.0 NZ C:LYS162 4.8 26.8 1.0 N C:GLY140 4.8 22.6 1.0

Chlorine binding site 4 out of 4 in the Aurora-A Inhibitor Structure


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Aurora-A Inhibitor Structure within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1390 b:22.4 occ:1.00 CL1 D:ZZL1390 0.0 22.4 1.0 C26 D:ZZL1390 1.8 25.3 1.0 C25 D:ZZL1390 2.7 14.5 1.0 C28 D:ZZL1390 2.8 17.7 1.0 CH3 D:ACT1392 3.4 46.0 1.0 C D:GLY140 3.7 22.1 1.0 N D:LYS141 3.8 23.9 1.0 CG2 D:VAL147 3.9 22.0 1.0 O D:LYS141 3.9 35.5 1.0 C D:LYS141 3.9 23.1 1.0 O D:GLY140 3.9 26.3 1.0 CA D:GLY140 3.9 17.5 1.0 CG1 D:VAL279 4.0 46.7 1.0 C24 D:ZZL1390 4.0 16.6 1.0 CG2 D:VAL279 4.1 28.5 1.0 N D:GLY142 4.1 23.3 1.0 C29 D:ZZL1390 4.1 13.1 1.0 CA D:LYS141 4.4 27.3 1.0 CB D:VAL147 4.4 23.7 1.0 CA D:GLY142 4.5 18.0 1.0 C30 D:ZZL1390 4.6 14.3 1.0 N D:GLY140 4.6 30.6 1.0 C D:ACT1392 4.6 69.0 1.0 CB D:VAL279 4.7 36.4 1.0

C.A.Dodson, M.Kosmopoulou, M.W.Richards, B.Atrash, V.Bavetsias, J.Blagg, R.Bayliss. Crystal Structure of An Aurora-A Mutant That Mimics Aurora-B Bound to MLN8054: Insights Into Selectivity and Drug Design. Biochem.J. V. 427 19 2010.
ISSN: ISSN 0264-6021
PubMed: 20067443
DOI: 10.1042/BJ20091530